S629-2105 Screening compound: N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

S629-2105 Screening compound: N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide
S629-2105 Screening compound: N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2105
N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S629-2105

Molecular Formula

C23H27FN2O2 (C23 H27 FN2 O2)

Compound Name

N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propanamide

IUPAC name

N-(cyclopropylmethyl)-3-{4-[(3-fluorophenyl)methyl]-2345-tetrahydro-14-benzoxazepin-7-yl}propanamide

SMILES

O=C(CCc(cc1)cc2c1OCCN(Cc1cccc(F)c1)C2)NCC1CC1

InChI

InChI=1S/C23H27FN2O2/c24-21-3-1-2-19(13-21)15-26-10-11-28-22-8-6-17(12-20(22)16-26)7-9-23(27)25-14-18-4-5-18/h1-3,6,8,12-13,18H,4-5,7,9-11,14-16H2,(H,25,27)

InChI Key

IGWPSNLTWJPKSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225049

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.631

Distribution Coefficient, logD

2.788

Water Solubility, LogSw

-3.80

Polar Surface Area

36.638

Acid Dissociation Constant (pKa)

15.51

Base Dissociation Constant (pKb)

8.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.48

S629-2105 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-2105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2105?
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What is the minimum amount of S629-2105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2105
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S629-2105 available by request